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Mn(Pd4Au)3

Alexandria ALEX

Alex-ID: agm012255288 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Mn(Pd4Au)3
Alex-ID
agm012255288
Elements
3
Sites
32
Space group
R-3c (#167)
Crystal system
trigonal
Volume
505.12
ų
Cell a
7.9640
Å
Cell b
7.9640
Å
Cell c
7.9640
Å
α angle
90.03
°
β angle
90.03
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Pd4Au)3
Mn
2.00 · 6.3%
Pd
24.00 · 75.0%
Au
6.00 · 18.8%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.0934
eV/atom
Corrected total energy
-165.6202
eV
Raw total energy
-165.6202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
54.1470
Total magnetisation
10.9983
μB

Additional Information

Prototype ID

AB3C12_108_spg167

Decomposition

Mn(Pd3Au)2 MnPd11 Pd3Au

Computed at

2024-11-15 08:17:30.293952

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012255288).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm012255288
data_agm012255288
_cell_length_a     7.96402
_cell_length_b     7.96402
_cell_length_c     7.96402
_cell_angle_alpha  90.02987
_cell_angle_beta   90.02987
_cell_angle_gamma  90.02987
_cell_volume       505.12345
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.25000 0.25000 0.25000 1.00000
  Mn2 Mn 0.75000 0.75000 0.75000 1.00000
  Pd1 Pd 0.74771 0.50215 0.50138 1.00000
  Pd2 Pd 0.75000 0.25018 0.24982 1.00000
  Pd3 Pd 0.99748 0.50252 0.75000 1.00000
  Pd4 Pd 0.49785 0.49862 0.25229 1.00000
  Pd5 Pd 0.75229 0.99862 0.99785 1.00000
  Pd6 Pd 0.25000 0.00252 0.49748 1.00000
  Pd7 Pd 0.74982 0.75018 0.25000 1.00000
  Pd8 Pd 0.50252 0.75000 0.99748 1.00000
  Pd9 Pd 0.00138 0.00215 0.24771 1.00000
  Pd10 Pd 0.24982 0.75000 0.25018 1.00000
  Pd11 Pd 0.99785 0.75229 0.99862 1.00000
  Pd12 Pd 0.00215 0.24771 0.00138 1.00000
  Pd13 Pd 0.00252 0.49748 0.25000 1.00000
  Pd14 Pd 0.50138 0.74771 0.50215 1.00000
  Pd15 Pd 0.49862 0.25229 0.49785 1.00000
  Pd16 Pd 0.75018 0.25000 0.74982 1.00000
  Pd17 Pd 0.25000 0.74982 0.75018 1.00000
  Pd18 Pd 0.49748 0.25000 0.00252 1.00000
  Pd19 Pd 0.24771 0.00138 0.00215 1.00000
  Pd20 Pd 0.25229 0.49785 0.49862 1.00000
  Pd21 Pd 0.99862 0.99785 0.75229 1.00000
  Pd22 Pd 0.50215 0.50138 0.74771 1.00000
  Pd23 Pd 0.25018 0.24982 0.75000 1.00000
  Pd24 Pd 0.75000 0.99748 0.50252 1.00000
  Au1 Au 0.49968 0.00032 0.25000 1.00000
  Au2 Au 0.75000 0.50032 0.99968 1.00000
  Au3 Au 0.99968 0.75000 0.50032 1.00000
  Au4 Au 0.00032 0.25000 0.49968 1.00000
  Au5 Au 0.25000 0.49968 0.00032 1.00000
  Au6 Au 0.50032 0.99968 0.75000 1.00000
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